Receptor
PDB id Resolution Class Description Source Keywords
4TW3 1.6 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
FE A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
STE A:303;
 Valid;
 none;
 submit data
284.477 C18 H36 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PGK 2.17 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. V. 9 2584 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 4QUW - PL3 C16 H34 O CCCCCCCCCC....
10 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
11 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
12 5K52 - OCD C18 H36 O CCCCCCCCCC....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 5K53 - STE C18 H36 O2 CCCCCCCCCC....
10 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
11 4QUW - PL3 C16 H34 O CCCCCCCCCC....
12 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
13 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
14 5K52 - OCD C18 H36 O CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STE; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: STE; Similar ligands found: 5
No: Ligand Similarity coefficient
1 OCD 0.9061
2 HDS 0.9043
3 EPA 0.8990
4 ACD 0.8862
5 78M 0.8680
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PGK; Ligand: Y69; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4pgk.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.68852
2 6LM1 D10 5.32787
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